15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-propan-2-yl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one

C26H22F4N6O2 — CID 155580034

About 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-propan-2-yl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one

15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-propan-2-yl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one (PubChem CID 155580034) has the molecular formula C26H22F4N6O2 and a molecular weight of 526.49 g/mol. Its IUPAC name is 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-propan-2-yl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one.

Molecular Properties

• Compound Name: 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-propan-2-yl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one
• PubChem CID: 155580034
• Molecular Formula: C26H22F4N6O2
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.17
• IUPAC Name: 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-propan-2-yl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one
• SMILES: CC(C)N1Cc2cc(C(F)(F)F)ncc2-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(c23)C1=O
• InChI: InChI=1S/C26H22F4N6O2/c1-13(2)35-11-14-7-21(26(28,29)30)31-8-16(14)18-10-33-25(36-12-34-22(23(18)36)24(35)37)32-9-17-15-5-6-38-20(15)4-3-19(17)27/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3,(H,32,33)
• InChIKey: OAYMRNSLBKYMKG-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-propan-2-yl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one?

The IUPAC name of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-propan-2-yl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one (CID 155580034) is 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-propan-2-yl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one.

What is the SMILES notation for 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-propan-2-yl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one?

The canonical SMILES for 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-propan-2-yl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one is CC(C)N1Cc2cc(C(F)(F)F)ncc2-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(c23)C1=O.

What is the InChIKey of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-propan-2-yl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one?

The InChIKey is OAYMRNSLBKYMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O2/c1-13(2)35-11-14-7-21(26(28,29)30)31-8-16(14)18-10-33-25(36-12-34-22(23(18)36)24(35)37)32-9-17-15-5-6-38-20(15)4-3-19(17)27/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3,(H,32,33).

What are the key properties of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-propan-2-yl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one?

15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-propan-2-yl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one has a molecular weight of 526.49 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-propan-2-yl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one is sourced from PubChem (CID 155580034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).